PD166285   Click here for help

GtoPdb Ligand ID: 8183

Synonyms: PD-166285 | PD0166285 [5]
PDB Ligand
Compound class: Synthetic organic
Comment: PD166285 was originally reported as a tyrosine kinase inhibitor [1-2,4], and has subsequently been identified as an inhibitor of Wee1 [5] and Myt1 (PKMYT1) [3], two cyclin-dependent kinase (CDK) inhibitory kinases involved in regulating the cell cycle.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 9
Topological polar surface area 72.28
Molecular weight 511.15
XLogP 6.53
No. Lipinski's rules broken 1
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Canonical SMILES CCN(CCOc1ccc(cc1)Nc1ncc2c(n1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl)CC
Isomeric SMILES CCN(CCOc1ccc(cc1)Nc1ncc2c(n1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl)CC
InChI InChI=1S/C26H27Cl2N5O2/c1-4-33(5-2)13-14-35-19-11-9-18(10-12-19)30-26-29-16-17-15-20(25(34)32(3)24(17)31-26)23-21(27)7-6-8-22(23)28/h6-12,15-16H,4-5,13-14H2,1-3H3,(H,29,30,31)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
PD-166285 | PD0166285 [5]
Database Links Click here for help
BindingDB Ligand 3096
CAS Registry No. 185039-89-8
ChEMBL Ligand CHEMBL49120
GtoPdb PubChem SID 249565863
PubChem CID 5311382
RCSB PDB Ligand 96M
Search Google for chemical match using the InChIKey IFPPYSWJNWHOLQ-UHFFFAOYSA-N
Search Google for chemicals with the same backbone IFPPYSWJNWHOLQ
UniChem Compound Search for chemical match using the InChIKey IFPPYSWJNWHOLQ-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey IFPPYSWJNWHOLQ-UHFFFAOYSA-N